[4-(5-hydroxypent-1-ynyl)phenyl]carbamic acid

C12H13NO3 — CID 22678091

IUPAC[4-(5-hydroxypent-1-ynyl)phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(C#CCCCO)cc1
InChIInChI=1S/C12H13NO3/c14-9-3-1-2-4-10-5-7-11(8-6-10)13-12(15)16/h5-8,13-14H,1,3,9H2,(H,15,16)
InChIKeyXZAYYHXFPNSVGG-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.90
Rot. Bonds3

About [4-(5-hydroxypent-1-ynyl)phenyl]carbamic acid

[4-(5-hydroxypent-1-ynyl)phenyl]carbamic acid (PubChem CID 22678091) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is [4-(5-hydroxypent-1-ynyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[4-(5-hydroxypent-1-ynyl)phenyl]carbamic acid
PubChem CID22678091
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name[4-(5-hydroxypent-1-ynyl)phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(C#CCCCO)cc1
InChIInChI=1S/C12H13NO3/c14-9-3-1-2-4-10-5-7-11(8-6-10)13-12(15)16/h5-8,13-14H,1,3,9H2,(H,15,16)
InChIKeyXZAYYHXFPNSVGG-UHFFFAOYSA-N
XLogP1.90
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(3-iodoprop-1-ynyl)phenyl]carbamic acid
CID 57450355
N-[4-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 60804040
N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpropanamide
CID 54922436
N-[4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 60803690
N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylsulfanylacetamide
CID 60804215
4-hydroxy-N-[4-(4-hydroxybut-1-ynyl)phenyl]benzamide
CID 60803521
5-(4-tert-butylphenyl)pent-4-yn-1-ol
CID 22320751
4-(6-hydroxyhex-1-ynyl)benzoic acid;4-iodobenzoic acid
CID 155254954
2-chloro-N-[4-(4-chlorobut-1-ynyl)phenyl]acetamide
CID 170468384
2-cyclopentyl-N-[4-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 60805116
N-[4-(4-hydroxybut-1-ynyl)phenyl]-1H-pyrrole-2-carboxamide
CID 54922388
N-[4-(4-hydroxybut-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 60804396

Frequently Asked Questions

What is the IUPAC name of [4-(5-hydroxypent-1-ynyl)phenyl]carbamic acid?
The IUPAC name of [4-(5-hydroxypent-1-ynyl)phenyl]carbamic acid (CID 22678091) is [4-(5-hydroxypent-1-ynyl)phenyl]carbamic acid.
What is the SMILES notation for [4-(5-hydroxypent-1-ynyl)phenyl]carbamic acid?
The canonical SMILES for [4-(5-hydroxypent-1-ynyl)phenyl]carbamic acid is O=C(O)Nc1ccc(C#CCCCO)cc1.
What is the InChIKey of [4-(5-hydroxypent-1-ynyl)phenyl]carbamic acid?
The InChIKey is XZAYYHXFPNSVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-9-3-1-2-4-10-5-7-11(8-6-10)13-12(15)16/h5-8,13-14H,1,3,9H2,(H,15,16).
What are the key properties of [4-(5-hydroxypent-1-ynyl)phenyl]carbamic acid?
[4-(5-hydroxypent-1-ynyl)phenyl]carbamic acid has a molecular weight of 219.24 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-hydroxypent-1-ynyl)phenyl]carbamic acid is sourced from PubChem (CID 22678091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).